(8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide

C29H22Br2NOP — CID 118525435

IUPAC(8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide
SMILESO=Cc1ccnc2c(Br)ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c12.[Br-]
InChIInChI=1S/C29H22BrNOP.BrH/c30-27-17-16-23(28-22(20-32)18-19-31-29(27)28)21-33(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-20H,21H2;1H/q+1;/p-1
InChIKeyLTZIONZYUKXNQX-UHFFFAOYSA-M
MW591.28 g/mol
LogP3.31
Rot. Bonds6

About (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide

(8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide (PubChem CID 118525435) has the molecular formula C29H22Br2NOP and a molecular weight of 591.28 g/mol. Its IUPAC name is (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide.

Molecular Properties

Compound Name(8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide
PubChem CID118525435
Molecular FormulaC29H22Br2NOP
Molecular Weight591.28 g/mol
Exact Mass588.98
IUPAC Name(8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide
SMILESO=Cc1ccnc2c(Br)ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c12.[Br-]
InChIInChI=1S/C29H22BrNOP.BrH/c30-27-17-16-23(28-22(20-32)18-19-31-29(27)28)21-33(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-20H,21H2;1H/q+1;/p-1
InChIKeyLTZIONZYUKXNQX-UHFFFAOYSA-M
XLogP3.31
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500591.28
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide?
The IUPAC name of (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide (CID 118525435) is (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide.
What is the SMILES notation for (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide?
The canonical SMILES for (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide is O=Cc1ccnc2c(Br)ccc(C[P+](c3ccccc3)(c3ccccc3)c3ccccc3)c12.[Br-].
What is the InChIKey of (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide?
The InChIKey is LTZIONZYUKXNQX-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H22BrNOP.BrH/c30-27-17-16-23(28-22(20-32)18-19-31-29(27)28)21-33(24-10-4-1-5-11-24,25-12-6-2-7-13-25)26-14-8-3-9-15-26;/h1-20H,21H2;1H/q+1;/p-1.
What are the key properties of (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide?
(8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide has a molecular weight of 591.28 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8-bromo-4-formylquinolin-5-yl)methyl-triphenylphosphanium bromide is sourced from PubChem (CID 118525435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).